NCID-ZINC05833202

MMsINC code: MMs02504068

• Type: Neutral
• Formula: C₂₅H₃₉N₄O₁₁P
• SMILES: P(OCC1OC(N2C=CC(=O)NC2=O)CC1)(OCOC(=O)CN1CCCCC1)(OCOC(=O)CN1CCCCC1)=O
• InChI: InChI=1/C25H39N4O11P/c30-21-9-14-29(25(33)26-21)22-8-7-20(40-22)17-37-41(34,38-18-35-23(31)15-27-10-3-1-4-11-27)39-19-36-24(32)16-28-12-5-2-6-13-28/h9,14,20,22H,1-8,10-13,15-19H2,(H,26,30,33)/t20-,22+/m0/s1

Potential Energy
Epot(MMFF94)=30.2694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.578 g/mol
• logS: -2.68963
• SlogP: 0.6179
• Reactive groups: 1

Topological Properties

• Globularity: 0.0711458
• Sterimol/B1: 2.30127
• Sterimol/B2: 2.40809
• Sterimol/B3: 7.24042
• Sterimol/B4: 11.5238
• Sterimol/L: 22.2356

Surface and Volume Properties

• Accessible surface: 938.146
• Positive charged surface: 701.547
• Negative charged surface: 236.599
• Volume: 533.25
• Hydrophobic surface: 708.418
• Hydrophilic surface: 229.728

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0